(3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C21H24N2O7S — CID 30840186

IUPAC(3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(N2C[C@H](C(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2=O)cc(OC)c1OC
InChIInChI=1S/C21H24N2O7S/c1-28-17-10-15(11-18(29-2)20(17)30-3)23-12-13(9-19(23)24)21(25)22-14-5-7-16(8-6-14)31(4,26)27/h5-8,10-11,13H,9,12H2,1-4H3,(H,22,25)/t13-/m1/s1
InChIKeyPWGVAUSPYNDFBR-CYBMUJFWSA-N
MW448.50 g/mol
LogP2.11
Rot. Bonds7

About (3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 30840186) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is (3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID30840186
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name(3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(N2C[C@H](C(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2=O)cc(OC)c1OC
InChIInChI=1S/C21H24N2O7S/c1-28-17-10-15(11-18(29-2)20(17)30-3)23-12-13(9-19(23)24)21(25)22-14-5-7-16(8-6-14)31(4,26)27/h5-8,10-11,13H,9,12H2,1-4H3,(H,22,25)/t13-/m1/s1
InChIKeyPWGVAUSPYNDFBR-CYBMUJFWSA-N
XLogP2.11
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-5-oxo-1-phenyl-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 40634799
N-(4-butylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 55569865
1-(4-methoxyphenyl)-5-oxo-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 6484633
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 7438951
N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 55624339
methyl 3-[[5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 46586528
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26213308
N-ethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 43057493
N-(2,5-difluorophenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 55576754
methyl 2-methyl-2-[[5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carbonyl]amino]propanoate
CID 55609562
(3S)-5-oxo-N-(2-piperidin-1-ylphenyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 39299821
N-(6-methyl-2-pyridinyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46578122

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 30840186) is (3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1cc(N2C[C@H](C(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2=O)cc(OC)c1OC.
What is the InChIKey of (3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is PWGVAUSPYNDFBR-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-28-17-10-15(11-18(29-2)20(17)30-3)23-12-13(9-19(23)24)21(25)22-14-5-7-16(8-6-14)31(4,26)27/h5-8,10-11,13H,9,12H2,1-4H3,(H,22,25)/t13-/m1/s1.
What are the key properties of (3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 30840186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).